(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C21H21N5O2 — CID 98446073

IUPAC(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCC[C@@H]2[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccc(N(C)C)cc1)O3
InChIInChI=1S/C21H21N5O2/c1-26(2)15-8-6-14(7-9-15)17-19(11-22,12-23)20(13-24)16-5-3-4-10-21(16,27-17)28-18(20)25/h6-9,16-17,25H,3-5,10H2,1-2H3/b25-18+/t16-,17+,20+,21-/m1/s1
InChIKeyCZWALWSGPQPRHA-XOBSNQSSSA-N
MW375.43 g/mol
LogP3.26
Rot. Bonds2

About (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 98446073) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID98446073
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCC[C@@H]2[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccc(N(C)C)cc1)O3
InChIInChI=1S/C21H21N5O2/c1-26(2)15-8-6-14(7-9-15)17-19(11-22,12-23)20(13-24)16-5-3-4-10-21(16,27-17)28-18(20)25/h6-9,16-17,25H,3-5,10H2,1-2H3/b25-18+/t16-,17+,20+,21-/m1/s1
InChIKeyCZWALWSGPQPRHA-XOBSNQSSSA-N
XLogP3.26
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile with MolForge

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Related Compounds

9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387542
(1R,6S,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124775057
(1R,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 124773286
13-imino-10-(4-propan-2-ylphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402057
(1R,7R,8R,10S)-13-imino-10-(4-methoxyphenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100818818
(1R,6S,7R,9R)-12-imino-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124643671
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
15-(4-ethoxyphenyl)-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408974
13-imino-10-(4-nitrophenyl)-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3402059
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3389942

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 98446073) is (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/O[C@]23CCCC[C@@H]2[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccc(N(C)C)cc1)O3.
What is the InChIKey of (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is CZWALWSGPQPRHA-XOBSNQSSSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26(2)15-8-6-14(7-9-15)17-19(11-22,12-23)20(13-24)16-5-3-4-10-21(16,27-17)28-18(20)25/h6-9,16-17,25H,3-5,10H2,1-2H3/b25-18+/t16-,17+,20+,21-/m1/s1.
What are the key properties of (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
(1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R,9S)-9-[4-(dimethylamino)phenyl]-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 98446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).